N-[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine

C20H16F3N5O — CID 77108301

IUPACN-[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine
SMILESCc1nc(Nc2ccc3[nH]ncc3c2)nc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C20H16F3N5O/c1-11-12(2)25-19(26-15-5-8-17-14(9-15)10-24-28-17)27-18(11)13-3-6-16(7-4-13)29-20(21,22)23/h3-10H,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyMOESPQDLCRELJK-UHFFFAOYSA-N
MW399.38 g/mol
LogP5.28
Rot. Bonds4

About N-[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine

N-[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine (PubChem CID 77108301) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is N-[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine
PubChem CID77108301
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC NameN-[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine
SMILESCc1nc(Nc2ccc3[nH]ncc3c2)nc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C20H16F3N5O/c1-11-12(2)25-19(26-15-5-8-17-14(9-15)10-24-28-17)27-18(11)13-3-6-16(7-4-13)29-20(21,22)23/h3-10H,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyMOESPQDLCRELJK-UHFFFAOYSA-N
XLogP5.28
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.38
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine?
The IUPAC name of N-[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine (CID 77108301) is N-[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine.
What is the SMILES notation for N-[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine?
The canonical SMILES for N-[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine is Cc1nc(Nc2ccc3[nH]ncc3c2)nc(-c2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of N-[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine?
The InChIKey is MOESPQDLCRELJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-11-12(2)25-19(26-15-5-8-17-14(9-15)10-24-28-17)27-18(11)13-3-6-16(7-4-13)29-20(21,22)23/h3-10H,1-2H3,(H,24,28)(H,25,26,27).
What are the key properties of N-[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine?
N-[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine has a molecular weight of 399.38 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine is sourced from PubChem (CID 77108301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).